PACE REPORT

The electron tunneling and associated light absorption of most intense transitions as calculated by the time dependent density functional theory (TD DFT) method differs from spectroscopic experiments by only 0.3 or 0.2 nm, which is within the value of experiment errors [9-13]. This agreement implies that the quantum mechanically self-assembled structures of minimal living cells very closely approximate the realistic ones.

Visualization of the electron charge tunneling associated with the eighth excited state. The transition is from the conjugated cytosine-PNA fragment-1,4-bis(N,N-dimethylamino)naphthalene supermolecule (in the center-left) to the one of the pFA molecules (in the left). Carbon atoms and their associated covalent bonds are shown as green sticks, hydrogens are in light grey, oxygens - red, nitrogens - blue. The electron cloud hole is indicated by the dark blue color while the transferred electron cloud location is designated by the grey color.

Quantum mechanical electron correlation experiments of self-assembly of above described artificial minimal living cells show that these cells are complex systems because only entire ensemble of PNA, and sensitizer, and pFA, and FA and water molecules is stable and perform quantum photosynthetic processes. Removing the small part of nucleobase, FA and water molecules leads to the structural changes in comparison with realistic structures and difference in comparison with the spectroscopic values of photoexcited electron tunneling from sensitizer (1,4-bis(N,N-dimethylamino)naphthalene to pFA molecules. QM electron correlation experiments of self-assembly of artificial minimal living cells removing the main part of nucleobase, and FA and water molecules leads to the degradation of these cells. We can state what the inclusion of ever more water, and fatty acid, and pFA molecules, and waste pieces of the pFA molecules and nucleobase molecules in the different artificial minimal living cells results in a shift of the absorption spectrum to the red for the artificial protocell photosynthetic centre, leading to an ever closer approach to the real experimental value and indicates the measure of the complexity of this quantum complex system, i.e. a minimal protocell. It is important to say that only QM electron correlation TD-DFT experiments with minimal living cells gives results exactly comparable with spectroscopic results and all other more simplified QM methods such as local gradient DFT or ab initio Hartree-Fock gives structures and spectra far from the experimentally measured.

The corresponding of experimental absorption spectra peaks and our QM calculated confirm that our chosen method of designing single electron nano photocells might be useful not only for artificial living organisms but also for wide implementation in the nano photodevices, and molecular computers.